Influence of stoichiometry on thermo-mechanical properties of DGEBF/DETDA epoxy

This work presents the molecular modeling of full and off-stoichiometry models of the epoxy system using Molecular Dynamics to predict the mechanical properties as a function of the crosslinking density. The Reactive Interface Force Field (IFF-R) is implemented in this work to simulate mechanical deformation. The results show that the predicted mass density, volumetric shrinkage, and bulk modulus have a strong dependence on the stoichiometry of the epoxy. These results are important to study the evolution of properties with crosslinking density and predict residual stresses during the processing of epoxy in process modeling of composites.